2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide

C29H29NO2S — CID 16723606

IUPAC2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESC=C=C[C@H](Cc1ccccc1)N(CC#Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C29H29NO2S/c1-5-13-28(22-27-16-10-7-11-17-27)30(19-12-18-26-14-8-6-9-15-26)33(31,32)29-24(3)20-23(2)21-25(29)4/h6-11,13-17,20-21,28H,1,19,22H2,2-4H3/t28-/m1/s1
InChIKeyOQSJVMQKBCBGEH-MUUNZHRXSA-N
MW455.62 g/mol
LogP5.61
Rot. Bonds7

About 2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide

2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide (PubChem CID 16723606) has the molecular formula C29H29NO2S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
PubChem CID16723606
Molecular FormulaC29H29NO2S
Molecular Weight455.62 g/mol
Exact Mass455.19
IUPAC Name2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESC=C=C[C@H](Cc1ccccc1)N(CC#Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C29H29NO2S/c1-5-13-28(22-27-16-10-7-11-17-27)30(19-12-18-26-14-8-6-9-15-26)33(31,32)29-24(3)20-23(2)21-25(29)4/h6-11,13-17,20-21,28H,1,19,22H2,2-4H3/t28-/m1/s1
InChIKeyOQSJVMQKBCBGEH-MUUNZHRXSA-N
XLogP5.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide (CID 16723606) is 2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide is C=C=C[C@H](Cc1ccccc1)N(CC#Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The InChIKey is OQSJVMQKBCBGEH-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H29NO2S/c1-5-13-28(22-27-16-10-7-11-17-27)30(19-12-18-26-14-8-6-9-15-26)33(31,32)29-24(3)20-23(2)21-25(29)4/h6-11,13-17,20-21,28H,1,19,22H2,2-4H3/t28-/m1/s1.
What are the key properties of 2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide has a molecular weight of 455.62 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 16723606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).